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ASINEX-ZINC00825574

 MMsINC code: MMs00182787
Type: Neutral
Formula: C20H12ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(O)ccc1)C(=CC(=N2)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C20H12ClF3N4O2/c21-16-17(19(30)25-12-7-4-8-13(29)9-12)27-28-15(20(22,23)24)10-14(26-18(16)28)11-5-2-1-3-6-11/h1-10,29H,(H,25,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.789 g/mol  logS: -6.54818  SlogP: 5.4519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134731  Sterimol/B1: 2.72019  Sterimol/B2: 3.33027  Sterimol/B3: 3.56738
  Sterimol/B4: 6.79737  Sterimol/L: 20.0034 
 
 Surface and Volume Properties
  Accessible surface: 645.686  Positive charged surface: 268.247  Negative charged surface: 377.439  Volume: 348.5
  Hydrophobic surface: 430.034  Hydrophilic surface: 215.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.